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CAS 31499-90-8 2,1-Benzisoxazol-3(1H)-one molecular structure lightbox
CAS RN: 31499-90-8

2,1-Benzisoxazol-3(1H)-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251128 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS31499-90-8
  • Purity/Analytical Methods: >99.0%
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31499-90-8 / 1H-2,1-benzoxazol-3-one

Standard CAS: 31499-90-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31499-90-8
Multi CAS
Yes
Molecular Formula
C7H5NO2
Molecular Weight
135.120000
Exact Mass
135.032028
InChI
InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)8-10-7/h1-4,8H
InChIKey
FUAXXVSVFLEVSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.83
TPSA
46

LogP / Solubility

WLOGP
1.12
MLOGP
0.98
XLogP3
1.7
Consensus LogP
1.27
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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